4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C25H18Cl2N4O4S — CID 174270098

IUPAC4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3scnc3[nH]c2=O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl2N4O4S/c26-15-5-1-13(2-6-15)18-11-17(30-31(18)19(32)9-10-20(33)34)22-21(14-3-7-16(27)8-4-14)23-24(28-12-36-23)29-25(22)35/h1-8,12,18H,9-11H2,(H,29,35)(H,33,34)/t18-/m0/s1
InChIKeyJVZOCMVXLFQZMS-SFHVURJKSA-N
MW541.42 g/mol
LogP5.50
Rot. Bonds6

About 4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 174270098) has the molecular formula C25H18Cl2N4O4S and a molecular weight of 541.42 g/mol. Its IUPAC name is 4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID174270098
Molecular FormulaC25H18Cl2N4O4S
Molecular Weight541.42 g/mol
Exact Mass540.04
IUPAC Name4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3scnc3[nH]c2=O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl2N4O4S/c26-15-5-1-13(2-6-15)18-11-17(30-31(18)19(32)9-10-20(33)34)22-21(14-3-7-16(27)8-4-14)23-24(28-12-36-23)29-25(22)35/h1-8,12,18H,9-11H2,(H,29,35)(H,33,34)/t18-/m0/s1
InChIKeyJVZOCMVXLFQZMS-SFHVURJKSA-N
XLogP5.50
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.42
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(3R)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 174270097
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2872495
4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136857955
4-[(3R)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136857956
4-[(3S)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136718573
4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 174269569
4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(1,3-thiazol-2-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 166090329
4-[5-(4-benzyl-6-chloro-2-oxo-1H-quinolin-3-yl)-3-[4-(4-chlorophenyl)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 156752934
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3131545
4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 137131893
4-[(3S)-5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136902592
4-[(3S)-3-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
CID 174270236

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 174270098) is 4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3scnc3[nH]c2=O)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is JVZOCMVXLFQZMS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H18Cl2N4O4S/c26-15-5-1-13(2-6-15)18-11-17(30-31(18)19(32)9-10-20(33)34)22-21(14-3-7-16(27)8-4-14)23-24(28-12-36-23)29-25(22)35/h1-8,12,18H,9-11H2,(H,29,35)(H,33,34)/t18-/m0/s1.
What are the key properties of 4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 541.42 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 174270098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).